[(3S,5S,6S,8S,9R,10R,13R,14R,17R)-5,6-dibromo-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] (3R)-3-methylpentanoate

C33H56Br2O2 — CID 124902764

IUPAC[(3S,5S,6S,8S,9R,10R,13R,14R,17R)-5,6-dibromo-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] (3R)-3-methylpentanoate
SMILESCCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3C[C@H](Br)[C@]4(Br)C[C@@H](OC(=O)C[C@H](C)CC)CC[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C33H56Br2O2/c1-6-8-9-10-11-12-13-24-14-15-27-26-21-29(34)33(35)22-25(37-30(36)20-23(3)7-2)16-19-32(33,5)28(26)17-18-31(24,27)4/h23-29H,6-22H2,1-5H3/t23-,24-,25+,26+,27-,28-,29+,31-,32-,33-/m1/s1
InChIKeyVKBCMZKYIQGGGT-LSYWDOEXSA-N
MW644.62 g/mol
LogP10.63
Rot. Bonds11

About [(3S,5S,6S,8S,9R,10R,13R,14R,17R)-5,6-dibromo-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] (3R)-3-methylpentanoate

[(3S,5S,6S,8S,9R,10R,13R,14R,17R)-5,6-dibromo-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] (3R)-3-methylpentanoate (PubChem CID 124902764) has the molecular formula C33H56Br2O2 and a molecular weight of 644.62 g/mol. Its IUPAC name is [(3S,5S,6S,8S,9R,10R,13R,14R,17R)-5,6-dibromo-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] (3R)-3-methylpentanoate.

Molecular Properties

Compound Name[(3S,5S,6S,8S,9R,10R,13R,14R,17R)-5,6-dibromo-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] (3R)-3-methylpentanoate
PubChem CID124902764
Molecular FormulaC33H56Br2O2
Molecular Weight644.62 g/mol
Exact Mass642.26
IUPAC Name[(3S,5S,6S,8S,9R,10R,13R,14R,17R)-5,6-dibromo-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] (3R)-3-methylpentanoate
SMILESCCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3C[C@H](Br)[C@]4(Br)C[C@@H](OC(=O)C[C@H](C)CC)CC[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C33H56Br2O2/c1-6-8-9-10-11-12-13-24-14-15-27-26-21-29(34)33(35)22-25(37-30(36)20-23(3)7-2)16-19-32(33,5)28(26)17-18-31(24,27)4/h23-29H,6-22H2,1-5H3/t23-,24-,25+,26+,27-,28-,29+,31-,32-,33-/m1/s1
InChIKeyVKBCMZKYIQGGGT-LSYWDOEXSA-N
XLogP10.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.62
LogP ≤ 510.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [(3S,5S,6S,8S,9R,10R,13R,14R,17R)-5,6-dibromo-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] (3R)-3-methylpentanoate with MolForge

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Related Compounds

(5,6-dibromo-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl) 3-chlorobutanoate
CID 3733691
[5,6-dibromo-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] tetradecanoate
CID 3446891
[(3S,5R,6S,8R,9R,10R,13S,14R,17S)-5,6-dibromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] heptanoate
CID 129448000
[(3S,5S,8S,9S,10R,13R,14S,17S)-5-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 100974566
[(3S,5S,6R,8S,9S,10R,13R,14S,17S)-6-bromo-6-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 100974560
(3S,8S,9S,10R,13R,14S,17S)-5,6-dibromo-17-ethyl-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 154349572
2-(5-bromo-3-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl)-1,3-thiazol-4-one
CID 135564117
[(3S,5S,6S,8S,9S,10R,13R,14S,17S)-6-hydroxy-6,10,13-trimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 100974557
methyl (3S,3aR,5aS,5bR,8S,9aR,10R,10aS,10bS)-8-acetyloxy-9a-hydroxy-3a,5b-dimethyl-3-octyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluorene-10-carboxylate
CID 100974572
[(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate
CID 163069778
[(3S,5R,6R,8S,9S,10R,13S,14S,17S)-17-acetyloxy-5-bromo-6-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 67872837
[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentanoate
CID 144759363

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,6S,8S,9R,10R,13R,14R,17R)-5,6-dibromo-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] (3R)-3-methylpentanoate?
The IUPAC name of [(3S,5S,6S,8S,9R,10R,13R,14R,17R)-5,6-dibromo-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] (3R)-3-methylpentanoate (CID 124902764) is [(3S,5S,6S,8S,9R,10R,13R,14R,17R)-5,6-dibromo-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] (3R)-3-methylpentanoate.
What is the SMILES notation for [(3S,5S,6S,8S,9R,10R,13R,14R,17R)-5,6-dibromo-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] (3R)-3-methylpentanoate?
The canonical SMILES for [(3S,5S,6S,8S,9R,10R,13R,14R,17R)-5,6-dibromo-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] (3R)-3-methylpentanoate is CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3C[C@H](Br)[C@]4(Br)C[C@@H](OC(=O)C[C@H](C)CC)CC[C@]4(C)[C@@H]3CC[C@]12C.
What is the InChIKey of [(3S,5S,6S,8S,9R,10R,13R,14R,17R)-5,6-dibromo-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] (3R)-3-methylpentanoate?
The InChIKey is VKBCMZKYIQGGGT-LSYWDOEXSA-N. The full InChI is InChI=1S/C33H56Br2O2/c1-6-8-9-10-11-12-13-24-14-15-27-26-21-29(34)33(35)22-25(37-30(36)20-23(3)7-2)16-19-32(33,5)28(26)17-18-31(24,27)4/h23-29H,6-22H2,1-5H3/t23-,24-,25+,26+,27-,28-,29+,31-,32-,33-/m1/s1.
What are the key properties of [(3S,5S,6S,8S,9R,10R,13R,14R,17R)-5,6-dibromo-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] (3R)-3-methylpentanoate?
[(3S,5S,6S,8S,9R,10R,13R,14R,17R)-5,6-dibromo-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] (3R)-3-methylpentanoate has a molecular weight of 644.62 g/mol, XLogP of 10.63, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,6S,8S,9R,10R,13R,14R,17R)-5,6-dibromo-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] (3R)-3-methylpentanoate is sourced from PubChem (CID 124902764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).